                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/romi/Desktop/6bfs-ag/6bfs-ag-rs1/312k
Process ID:   1521635
Command line:
  gmx mdrun -deffnm md_1_40 -cpi md_1_30.cpt -noappend -v

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Nov_30_19:08:53_PST_2020;Cuda compilation tools, release 11.2, V11.2.67;Build cuda_11.2.r11.2/compiler.29373293_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_86,code=sm_86;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA driver:        11.40
CUDA runtime:       N/A


Running on 1 node with total 20 cores, 20 logical cores (GPU detection failed)
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 250100000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1136974446
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 56
   fourier-ny                     = 56
   fourier-nz                     = 56
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     5045.85     95028.1
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_1_30.cpt
  file generated by:     /usr/local/gromacs/bin/gmx
  file generated at:     Tue Nov  7 11:00:52 2023

  GROMACS double prec.:  0
  simulation part #:     3
  step:                  220308450
  time:                  440616.900000

Changing nstlist from 10 to 50, rlist from 1 to 1.115


Initializing Domain Decomposition on 20 ranks
Dynamic load balancing: auto
Using update groups, nr 16855, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.406 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.422 nm, LJ-14, atoms 541 549
  multi-body bonded interactions: 0.488 nm, CMAP Dih., atoms 84 97
Minimum cell size due to bonded interactions: 0.537 nm
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Guess for relative PME load: 0.19
Will use 16 particle-particle and 4 PME only ranks
This is a guess, check the performance at the end of the log file
Using 4 separate PME ranks, as guessed by mdrun
Optimizing the DD grid for 16 cells with a minimum initial size of 0.671 nm
The maximum allowed number of cells is: X 10 Y 10 Z 9
Domain decomposition grid 4 x 4 x 1, separate PME ranks 4
PME domain decomposition: 4 x 1 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1
The initial domain decomposition cell size is: X 1.83 nm Y 1.83 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.393 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.393 nm
          multi-body bonded interactions  (-rdd)   1.393 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1
The minimum size for domain decomposition cells is 1.393 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.76 Y 0.76
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.393 nm
            two-body bonded interactions  (-rdd)   1.393 nm
          multi-body bonded interactions  (-rdd)   1.393 nm

Using 20 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1057 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1057 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1057 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.0917e-04


Using SIMD 4x8 nonbonded short-range kernels

Using a dual 4x8 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.115 nm, rlist 1.115 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.245 nm, rlist 1.245 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 1002

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 49529 Atoms
Atom distribution over 16 domains: av 3095 stddev 82 min 3007 max 3250
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Tue Nov  7 11:27:10 2023


DD  step 220308499 load imb.: force 45.2%  pme mesh/force 1.661

step 220308600 Turning on dynamic load balancing, because the performance loss due to load imbalance is 34.5 %.
step 220308750: timed with pme grid 56 56 56, coulomb cutoff 1.000: 10884.8 M-cycles
step 220308850: timed with pme grid 48 48 48, coulomb cutoff 1.165: 12889.4 M-cycles
step 220308950: timed with pme grid 52 52 52, coulomb cutoff 1.076: 8638.6 M-cycles
              optimal pme grid 52 52 52, coulomb cutoff 1.076

DD  load balancing is limited by minimum cell size in dimension X
DD  step 220309999  vol min/aver 0.594! load imb.: force 32.7%  pme mesh/force 0.870
           Step           Time
      220310000   440620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.75046e+03    4.91170e+03    3.12888e+03    2.84625e+02   -7.74393e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.36807e+03    2.20008e+04    1.10370e+05   -6.26951e+03   -8.05360e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.46385e+03   -6.65126e+05    1.30057e+05   -5.35070e+05    2.88969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.05952e+02    1.26724e+02    3.96443e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220314999  vol min/aver 0.609! load imb.: force 30.1%  pme mesh/force 0.756
           Step           Time
      220315000   440630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.72683e+03    4.73635e+03    3.11909e+03    2.20242e+02   -7.40412e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.36165e+03    2.22372e+04    1.10274e+05   -6.25902e+03   -8.04934e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.54699e+03   -6.64710e+05    1.29106e+05   -5.35604e+05    2.88981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.05264e+02    1.35810e+02    4.40403e-06


DD  step 220319999  vol min/aver 0.621  load imb.: force 40.3%  pme mesh/force 0.850
           Step           Time
      220320000   440640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.52358e+03    4.80591e+03    3.08151e+03    2.62541e+02   -8.01012e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.39447e+03    2.23377e+04    1.08828e+05   -6.26441e+03   -8.03761e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.42936e+03   -6.65163e+05    1.28923e+05   -5.36240e+05    2.88996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.05618e+02   -3.74591e+01    4.20846e-06

Writing checkpoint, step 220321350 at Tue Nov  7 11:42:14 2023



DD  load balancing is limited by minimum cell size in dimension X
DD  step 220324999  vol min/aver 0.600! load imb.: force 59.2%  pme mesh/force 1.628
           Step           Time
      220325000   440650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.68394e+03    4.69301e+03    3.07460e+03    2.44741e+02   -7.64247e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.32615e+03    2.21037e+04    1.10241e+05   -6.28251e+03   -8.06910e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.36534e+03   -6.67224e+05    1.29532e+05   -5.37692e+05    2.89007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11351e+02   -2.06806e+02    3.68572e+01    4.35214e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220329999  vol min/aver 0.591! load imb.: force 35.9%  pme mesh/force 0.795
           Step           Time
      220330000   440660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.68881e+03    4.87208e+03    3.01281e+03    2.65025e+02   -7.65666e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.32602e+03    2.21615e+04    1.08555e+05   -6.22801e+03   -8.02190e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.53933e+03   -6.63763e+05    1.29567e+05   -5.34196e+05    2.89024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11436e+02   -2.03238e+02   -7.52683e+01    4.39837e-06

Writing checkpoint, step 220332800 at Tue Nov  7 11:57:13 2023



DD  step 220334999  vol min/aver 0.637  load imb.: force 38.4%  pme mesh/force 0.603
           Step           Time
      220335000   440670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.67690e+03    4.68764e+03    3.06288e+03    2.67105e+02   -7.24887e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.37628e+03    2.22421e+04    1.08975e+05   -6.25898e+03   -8.02503e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.42380e+03   -6.63776e+05    1.31156e+05   -5.32619e+05    2.89037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15257e+02   -2.05262e+02   -1.62128e+01    4.48868e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220339999  vol min/aver 0.596! load imb.: force 57.1%  pme mesh/force 0.738
           Step           Time
      220340000   440680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.65682e+03    4.97691e+03    3.17743e+03    2.67055e+02   -7.37703e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.35982e+03    2.21257e+04    1.07696e+05   -6.26885e+03   -8.01985e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.52854e+03   -6.64204e+05    1.30736e+05   -5.33468e+05    2.89052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14246e+02   -2.05909e+02   -1.41383e+02    4.31517e-06

Writing checkpoint, step 220343950 at Tue Nov  7 12:12:12 2023



DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220344999  vol min/aver 0.595! load imb.: force 41.8%  pme mesh/force 0.940
           Step           Time
      220345000   440690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.53285e+03    5.00966e+03    3.13922e+03    3.23255e+02   -8.29994e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.34995e+03    2.20492e+04    1.09796e+05   -6.25690e+03   -8.04231e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.56667e+03   -6.64550e+05    1.30622e+05   -5.33928e+05    2.89065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13973e+02   -2.05126e+02    5.48307e+01    4.29086e-06


DD  load balancing is limited by minimum cell size in dimension X
DD  step 220349999  vol min/aver 0.597! load imb.: force 31.3%  pme mesh/force 0.911
           Step           Time
      220350000   440700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.69678e+03    4.92105e+03    3.18907e+03    2.71808e+02   -7.84347e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.31461e+03    2.20669e+04    1.09152e+05   -6.23572e+03   -8.03114e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.53947e+03   -6.63982e+05    1.29779e+05   -5.34202e+05    2.89079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11947e+02   -2.03741e+02    1.48200e+00    4.36527e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220354999  vol min/aver 0.598! load imb.: force 21.2%  pme mesh/force 0.628
           Step           Time
      220355000   440710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.55092e+03    5.04010e+03    3.05314e+03    2.44084e+02   -7.28918e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.35675e+03    2.21642e+04    1.09326e+05   -6.26885e+03   -8.03987e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.44222e+03   -6.64807e+05    1.29700e+05   -5.35107e+05    2.89091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11757e+02   -2.05909e+02    3.97141e+01    4.32520e-06

Writing checkpoint, step 220355300 at Tue Nov  7 12:27:12 2023



DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220359999  vol min/aver 0.591! load imb.: force 34.1%  pme mesh/force 0.764
           Step           Time
      220360000   440720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63977e+03    4.85340e+03    2.97776e+03    2.97453e+02   -8.23698e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.43565e+03    2.22379e+04    1.09212e+05   -6.23742e+03   -8.03326e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.46596e+03   -6.64268e+05    1.29416e+05   -5.34852e+05    2.89104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11073e+02   -2.03852e+02    5.01471e+00    4.41506e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220364999  vol min/aver 0.615! load imb.: force 23.5%  pme mesh/force 0.648
           Step           Time
      220365000   440730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.65779e+03    4.92839e+03    3.07132e+03    2.53965e+02   -7.39559e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.35883e+03    2.21929e+04    1.07619e+05   -6.24848e+03   -8.00657e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.53704e+03   -6.63026e+05    1.28655e+05   -5.34371e+05    2.89118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.04575e+02   -1.51924e+02    3.98418e-06

Writing checkpoint, step 220366550 at Tue Nov  7 12:42:12 2023



DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220369999  vol min/aver 0.598! load imb.: force 30.7%  pme mesh/force 1.080
           Step           Time
      220370000   440740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.65015e+03    4.73095e+03    3.08655e+03    2.84534e+02   -7.87209e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.38880e+03    2.22182e+04    1.09729e+05   -6.28199e+03   -8.05781e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.45222e+03   -6.66310e+05    1.29141e+05   -5.37168e+05    2.89131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.06772e+02    2.85958e+01    4.36044e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220374999  vol min/aver 0.593! load imb.: force 31.2%  pme mesh/force 1.107
           Step           Time
      220375000   440750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.80072e+03    5.09893e+03    3.11512e+03    3.03021e+02   -7.77801e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.29339e+03    2.19400e+04    1.09952e+05   -6.25999e+03   -8.03877e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.41631e+03   -6.63996e+05    1.30053e+05   -5.33943e+05    2.89144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.05328e+02    2.41909e+01    4.38362e-06

Writing checkpoint, step 220378000 at Tue Nov  7 12:57:11 2023



DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220379999  vol min/aver 0.611! load imb.: force 26.3%  pme mesh/force 1.384
           Step           Time
      220380000   440760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.65335e+03    4.83355e+03    3.14623e+03    2.75371e+02   -7.57708e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.33717e+03    2.21386e+04    1.08036e+05   -6.26575e+03   -8.03026e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.36041e+03   -6.65269e+05    1.31051e+05   -5.34218e+05    2.89157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15003e+02   -2.05706e+02   -7.98561e+01    4.18546e-06


DD  load balancing is limited by minimum cell size in dimension X Y
DD  step 220384999  vol min/aver 0.601! load imb.: force 64.2%  pme mesh/force 0.645
           Step           Time
      220385000   440770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.69470e+03    4.87431e+03    3.09135e+03    2.78412e+02   -7.79326e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.29823e+03    2.22110e+04    1.08157e+05   -6.26658e+03   -8.03761e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.43059e+03   -6.65771e+05    1.30814e+05   -5.34958e+05    2.89170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14433e+02   -2.05760e+02   -2.01617e+02    4.61309e-06

Writing checkpoint, step 220389300 at Tue Nov  7 13:12:13 2023



DD  load balancing is limited by minimum cell size in dimension Y
DD  step 220389999  vol min/aver 0.615! load imb.: force 35.6%  pme mesh/force 0.714
           Step           Time
      220390000   440780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63719e+03    5.04070e+03    3.12660e+03    2.89187e+02   -7.56888e+02
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.34029e+03    2.20806e+04    1.09578e+05   -6.26938e+03   -8.03688e+05
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.40642e+03   -6.64216e+05    1.29543e+05   -5.34673e+05    2.89183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11378e+02   -2.05944e+02    1.00360e+02    4.10094e-06

